grimme-lab/xtb: xtb version 6.5.0 ...

• Main Authors: Grimme, Stefan, Bannwarth, Christoph, Ehlert, Sebastian
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: Zenodo 2022
• Subjects: quantum-chemistry; tight-binding; computational-chemistry; atomistic-simulations; Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.6551112; https://zenodo.org/record/6551112

Many thanks to Christian Hölzer (@hoelzerC), Albert Katbashev (@Albkat), Jeroen Koopman (@JayTheDog), Hagen Neugebauer (@haneug), Felix Pultar (@pultar), Thomas Rose (@Thomas3R), Jordy Schifferstein (@Jordy-prog), Marcel Stahn (@MtoLStoN) for their contributions to this project and making this release possible. New features Implemented ORCA Hessian for thermo submodule (https://github.com/grimme-lab/xtb/pull/504) Add Oniom calculator (https://github.com/grimme-lab/xtb/pull/573, https://github.com/grimme-lab/xtb/pull/574, https://github.com/grimme-lab/xtb/pull/577, https://github.com/grimme-lab/xtb/pull/581, https://github.com/grimme-lab/xtb/pull/578) Use mctc library for geometry input / output (https://github.com/grimme-lab/xtb/pull/591, https://github.com/grimme-lab/xtb/pull/594, https://github.com/grimme-lab/xtb/pull/592) Allow printing of GFN-FF topology lists (https://github.com/grimme-lab/xtb/pull/545, https://github.com/grimme-lab/xtb/pull/570) Add parameters for GFN1(Si)-xTB ... : {"references": ["S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118", "C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176", "P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1", "E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215", "E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222", "S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605", "V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b", "S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862. DOI: 10.1021/acs.jctc.9b00143"]} ...